(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H28N4O4 — CID 42357718

IUPAC(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1
InChIInChI=1S/C25H28N4O4/c1-18-24(32-17-27-18)25(30)29-11-12-31-23-5-4-19(13-20(23)16-29)15-28-9-6-21(7-10-28)33-22-3-2-8-26-14-22/h2-5,8,13-14,17,21H,6-7,9-12,15-16H2,1H3
InChIKeyHHXOBHJRDORLKT-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.46
Rot. Bonds5

About (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42357718) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42357718
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1
InChIInChI=1S/C25H28N4O4/c1-18-24(32-17-27-18)25(30)29-11-12-31-23-5-4-19(13-20(23)16-29)15-28-9-6-21(7-10-28)33-22-3-2-8-26-14-22/h2-5,8,13-14,17,21H,6-7,9-12,15-16H2,1H3
InChIKeyHHXOBHJRDORLKT-UHFFFAOYSA-N
XLogP3.46
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42357718) is (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1ncoc1C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1.
What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is HHXOBHJRDORLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18-24(32-17-27-18)25(30)29-11-12-31-23-5-4-19(13-20(23)16-29)15-28-9-6-21(7-10-28)33-22-3-2-8-26-14-22/h2-5,8,13-14,17,21H,6-7,9-12,15-16H2,1H3.
What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 448.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42357718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).